3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one

C25H21ClFN5O3 — CID 167653562

IUPAC3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
SMILESCC(C)n1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2cnc(Oc3cccc(N)c3Cl)nc2)n1
InChIInChI=1S/C25H21ClFN5O3/c1-14(2)32-13-18(16-6-8-17(27)9-7-16)24(34)23(31-32)20(33)10-15-11-29-25(30-12-15)35-21-5-3-4-19(28)22(21)26/h3-9,11-14H,10,28H2,1-2H3
InChIKeyJMYJFMDCYJDEOH-UHFFFAOYSA-N
MW493.93 g/mol
LogP4.87
Rot. Bonds7

About 3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one

3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one (PubChem CID 167653562) has the molecular formula C25H21ClFN5O3 and a molecular weight of 493.93 g/mol. Its IUPAC name is 3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one.

Molecular Properties

Compound Name3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
PubChem CID167653562
Molecular FormulaC25H21ClFN5O3
Molecular Weight493.93 g/mol
Exact Mass493.13
IUPAC Name3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
SMILESCC(C)n1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2cnc(Oc3cccc(N)c3Cl)nc2)n1
InChIInChI=1S/C25H21ClFN5O3/c1-14(2)32-13-18(16-6-8-17(27)9-7-16)24(34)23(31-32)20(33)10-15-11-29-25(30-12-15)35-21-5-3-4-19(28)22(21)26/h3-9,11-14H,10,28H2,1-2H3
InChIKeyJMYJFMDCYJDEOH-UHFFFAOYSA-N
XLogP4.87
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-[6-(3-amino-2-chlorophenoxy)-3-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
CID 167653563
3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
CID 167534600
3-[2-[6-(3-amino-2-chlorophenoxy)-3-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one
CID 167534602
3-[2-[5-(3-amino-2-chlorophenoxy)-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridin-4-one
CID 167534603
3-[2-[5-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one;3-[2-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one
CID 167584277
1-cyclopropyl-5-(4-fluorophenyl)-3-[2-[5-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxy-2-pyridinyl]acetyl]pyridazin-4-one;1-cyclopropyl-5-(4-fluorophenyl)-3-[2-[5-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxypyrimidin-2-yl]acetyl]pyridazin-4-one;5-(4-fluorophenyl)-3-[2-[5-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxy-2-pyridinyl]acetyl]-1-propan-2-ylpyridazin-4-one;5-(4-fluorophenyl)-3-[2-[6-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxy-3-pyridinyl]acetyl]-1-propan-2-ylpyridazin-4-one;5-(4-fluorophenyl)-3-[2-[2-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxypyrimidin-5-yl]acetyl]-1-propan-2-ylpyridazin-4-one;5-(4-fluorophenyl)-3-[2-[5-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxypyrimidin-2-yl]acetyl]-1-propan-2-ylpyridazin-4-one
CID 167560717
3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridazin-4-one
CID 167533425
3-[2-[5-[(2-amino-3-chloro-4-pyridinyl)oxy]pyrimidin-2-yl]acetyl]-5-(4-fluorophenyl)-1-prop-2-enylpyridazin-4-one
CID 167572094
N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide
CID 175521085
N-[4-[4-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide
CID 167459482
ethyl 5-(4-fluorophenyl)-1-methyl-4-oxopyridazine-3-carboxylate
CID 175918303
4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrazole
CID 142646887

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one?
The IUPAC name of 3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one (CID 167653562) is 3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one.
What is the SMILES notation for 3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one?
The canonical SMILES for 3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one is CC(C)n1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2cnc(Oc3cccc(N)c3Cl)nc2)n1.
What is the InChIKey of 3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one?
The InChIKey is JMYJFMDCYJDEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O3/c1-14(2)32-13-18(16-6-8-17(27)9-7-16)24(34)23(31-32)20(33)10-15-11-29-25(30-12-15)35-21-5-3-4-19(28)22(21)26/h3-9,11-14H,10,28H2,1-2H3.
What are the key properties of 3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one?
3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one has a molecular weight of 493.93 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-amino-2-chlorophenoxy)pyrimidin-5-yl]acetyl]-5-(4-fluorophenyl)-1-propan-2-ylpyridazin-4-one is sourced from PubChem (CID 167653562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).